1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide

C21H23FN6O3S — CID 24509515

IUPAC1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O3S/c1-15-23-20(25-28(15)18-7-3-16(22)4-8-18)21(29)24-17-5-9-19(10-6-17)32(30,31)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3,(H,24,29)
InChIKeyIEVYIFRIBUWFBJ-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.90
Rot. Bonds5

About 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 24509515) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide
PubChem CID24509515
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O3S/c1-15-23-20(25-28(15)18-7-3-16(22)4-8-18)21(29)24-17-5-9-19(10-6-17)32(30,31)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3,(H,24,29)
InChIKeyIEVYIFRIBUWFBJ-UHFFFAOYSA-N
XLogP1.90
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-methylsulfanylimidazole-4-carboxamide
CID 55395244
1-(3,5-dichlorophenyl)-N-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 1473971
4-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 4778202
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
3-fluoro-4-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 37007638
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
N-(3-chloro-4-cyanophenyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 9456229
2-chloro-4,5-difluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 34071219
1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxylate
CID 7018908
5-ethyl-1-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 55581735
N-(4-ethylsulfonylphenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30901784
1-(4-fluorophenyl)-5-methyl-N-(2,4,6-trimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 51246107

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide (CID 24509515) is 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is IEVYIFRIBUWFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-15-23-20(25-28(15)18-7-3-16(22)4-8-18)21(29)24-17-5-9-19(10-6-17)32(30,31)27-13-11-26(2)12-14-27/h3-10H,11-14H2,1-2H3,(H,24,29).
What are the key properties of 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 24509515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).